tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C45H53N5O8S — CID 59665666

IUPACtert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C45H53N5O8S/c1-7-34-24-45(34,42(53)49-59(55,56)36-19-13-18-35(23-36)57-28-30-14-9-8-10-15-30)48-40(51)37-26-50(25-31-20-21-32-16-11-12-17-33(32)22-31)27-38(37)46-41(52)39(29(2)3)47-43(54)58-44(4,5)6/h7-23,29,34,37-39H,1,24-28H2,2-6H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t34-,37-,38+,39+,45-/m1/s1
InChIKeyPAJPYUKVWGVWST-KKERGTCDSA-N
MW824.01 g/mol
LogP5.45
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59665666) has the molecular formula C45H53N5O8S and a molecular weight of 824.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59665666
Molecular FormulaC45H53N5O8S
Molecular Weight824.01 g/mol
Exact Mass823.36
IUPAC Nametert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C45H53N5O8S/c1-7-34-24-45(34,42(53)49-59(55,56)36-19-13-18-35(23-36)57-28-30-14-9-8-10-15-30)48-40(51)37-26-50(25-31-20-21-32-16-11-12-17-33(32)22-31)27-38(37)46-41(52)39(29(2)3)47-43(54)58-44(4,5)6/h7-23,29,34,37-39H,1,24-28H2,2-6H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t34-,37-,38+,39+,45-/m1/s1
InChIKeyPAJPYUKVWGVWST-KKERGTCDSA-N
XLogP5.45
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.01
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59665666) is tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PAJPYUKVWGVWST-KKERGTCDSA-N. The full InChI is InChI=1S/C45H53N5O8S/c1-7-34-24-45(34,42(53)49-59(55,56)36-19-13-18-35(23-36)57-28-30-14-9-8-10-15-30)48-40(51)37-26-50(25-31-20-21-32-16-11-12-17-33(32)22-31)27-38(37)46-41(52)39(29(2)3)47-43(54)58-44(4,5)6/h7-23,29,34,37-39H,1,24-28H2,2-6H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t34-,37-,38+,39+,45-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 824.01 g/mol, XLogP of 5.45, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3R,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59665666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).